methyl 9-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]nonanoate

C19H27NO3S2 — CID 17368558

IUPACmethyl 9-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]nonanoate
SMILESCCOc1ccc2nc(SCCCCCCCCC(=O)OC)sc2c1
InChIInChI=1S/C19H27NO3S2/c1-3-23-15-11-12-16-17(14-15)25-19(20-16)24-13-9-7-5-4-6-8-10-18(21)22-2/h11-12,14H,3-10,13H2,1-2H3
InChIKeyMZLAVHZLUNYKTK-UHFFFAOYSA-N
MW381.56 g/mol
LogP5.69
Rot. Bonds12

About methyl 9-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]nonanoate

methyl 9-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]nonanoate (PubChem CID 17368558) has the molecular formula C19H27NO3S2 and a molecular weight of 381.56 g/mol. Its IUPAC name is methyl 9-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]nonanoate.

Molecular Properties

Compound Namemethyl 9-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]nonanoate
PubChem CID17368558
Molecular FormulaC19H27NO3S2
Molecular Weight381.56 g/mol
Exact Mass381.14
IUPAC Namemethyl 9-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]nonanoate
SMILESCCOc1ccc2nc(SCCCCCCCCC(=O)OC)sc2c1
InChIInChI=1S/C19H27NO3S2/c1-3-23-15-11-12-16-17(14-15)25-19(20-16)24-13-9-7-5-4-6-8-10-18(21)22-2/h11-12,14H,3-10,13H2,1-2H3
InChIKeyMZLAVHZLUNYKTK-UHFFFAOYSA-N
XLogP5.69
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethylamino]ethanol
CID 2102091
3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-propan-2-ylurea
CID 15005970
6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 22748454
3-[(6-propoxy-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
CID 82192417
methyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 108747758
N-(3,5-dimethoxyphenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23847341
methyl 6-[(4-hydroxy-1,3-benzothiazol-2-yl)sulfanyl]hexanoate
CID 14749903
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 23737671
N-(4-chlorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 3657089
ethyl 3-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate
CID 71296717
methyl 2-butylsulfanyl-1,3-benzothiazole-6-carboxylate
CID 57414563
4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 1321404

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]nonanoate?
The IUPAC name of methyl 9-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]nonanoate (CID 17368558) is methyl 9-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]nonanoate.
What is the SMILES notation for methyl 9-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]nonanoate?
The canonical SMILES for methyl 9-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]nonanoate is CCOc1ccc2nc(SCCCCCCCCC(=O)OC)sc2c1.
What is the InChIKey of methyl 9-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]nonanoate?
The InChIKey is MZLAVHZLUNYKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3S2/c1-3-23-15-11-12-16-17(14-15)25-19(20-16)24-13-9-7-5-4-6-8-10-18(21)22-2/h11-12,14H,3-10,13H2,1-2H3.
What are the key properties of methyl 9-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]nonanoate?
methyl 9-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]nonanoate has a molecular weight of 381.56 g/mol, XLogP of 5.69, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]nonanoate is sourced from PubChem (CID 17368558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).